FMO DATABASE

FMODB ID: 76VYK

Calculation Name: 2ERF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ERF

Chain ID: A

ChEMBL ID:

UniProt ID: P07996

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2421690.979701
FMO2-HF: Nuclear repulsion	2342124.820523
FMO2-HF: Total energy	-79566.159178
FMO2-MP2: Total energy	-79800.884666

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.361	-2.954	4.756	-4.554	-4.609	-0.038

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	ASP	-1	-0.899	-0.947	3.797	-2.834	-1.818	-0.011	-0.577	-0.427	0.001
4	A	10	ASN	0	-0.067	-0.035	5.925	0.072	0.072	0.000	0.000	0.000	0.000
5	A	11	SER	0	0.028	0.009	2.622	-1.777	-0.518	1.207	-1.260	-1.206	-0.007
6	A	12	VAL	0	0.002	0.000	4.477	0.035	0.190	-0.001	-0.012	-0.141	0.000
7	A	13	PHE	0	0.014	0.012	7.069	0.182	0.182	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.790	-0.885	10.771	-0.280	-0.280	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.039	0.006	13.419	0.035	0.035	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.004	-0.015	16.385	0.031	0.031	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.981	-0.984	14.996	-0.426	-0.426	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.013	-0.009	13.479	0.025	0.025	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.054	-0.016	17.783	0.033	0.033	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.032	0.017	20.804	0.022	0.022	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.007	0.001	22.703	0.022	0.022	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.007	0.004	22.884	0.017	0.017	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.917	0.956	21.223	0.231	0.231	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.989	1.003	26.736	0.131	0.131	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.007	-0.016	28.976	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.017	-0.008	31.076	0.006	0.006	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.082	0.048	30.113	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.844	0.927	27.041	0.129	0.129	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.993	1.024	30.203	0.068	0.068	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.025	-0.002	25.602	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.086	-0.054	27.342	0.012	0.012	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.985	0.983	26.570	0.063	0.063	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.034	0.004	23.752	0.003	0.003	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.044	-0.018	21.088	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	ASP	-1	-0.722	-0.817	17.381	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.033	-0.015	20.639	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.091	-0.064	18.547	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	38	SER	0	0.025	0.012	18.085	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	39	PRO	0	-0.034	-0.013	20.025	0.022	0.022	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.024	0.018	21.519	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.005	-0.017	21.038	0.008	0.008	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.937	0.968	25.654	0.068	0.068	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.005	-0.011	25.317	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.964	-0.988	29.345	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.849	-0.942	31.838	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.012	-0.008	27.895	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.041	-0.012	28.752	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.022	-0.015	30.741	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.032	0.005	24.651	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.027	-0.002	24.726	0.006	0.006	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.011	-0.010	23.467	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.005	-0.006	16.847	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	53	PRO	0	-0.017	0.000	19.111	0.020	0.020	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.807	-0.905	19.165	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.874	-0.939	18.367	-0.317	-0.317	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.965	0.982	14.984	0.452	0.452	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.005	-0.008	14.308	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.022	0.000	15.258	0.018	0.018	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.870	-0.927	11.354	-0.494	-0.494	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.067	-0.020	10.545	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.058	-0.027	11.417	0.050	0.050	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.781	-0.896	12.171	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.018	0.025	7.256	0.067	0.067	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.018	0.000	8.921	0.142	0.142	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.747	0.860	11.089	0.200	0.200	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.099	-0.049	8.308	0.039	0.039	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.865	-0.938	6.279	0.718	0.718	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.878	0.947	9.364	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.041	0.013	11.587	0.017	0.017	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.024	0.002	9.307	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.017	0.032	7.800	0.072	0.072	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.052	-0.023	9.881	-0.140	-0.140	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.003	0.011	9.675	0.061	0.061	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.021	-0.001	13.487	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.013	0.038	16.976	0.024	0.024	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.030	-0.025	19.847	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.933	0.985	23.224	0.050	0.050	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.028	0.036	26.872	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.026	-0.013	28.766	0.007	0.007	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.986	0.996	32.232	0.015	0.015	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.967	0.984	33.885	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.039	-0.028	31.911	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.881	0.938	30.465	0.028	0.028	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.006	0.003	28.251	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.008	-0.012	24.539	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.027	-0.018	20.225	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.014	0.005	16.920	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.016	0.003	21.485	0.017	0.017	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.045	-0.003	18.251	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.876	-0.946	22.460	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	91	ARG	1	1.015	1.001	25.773	0.052	0.052	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.783	0.877	24.912	0.142	0.142	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.852	-0.875	29.110	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.035	-0.025	31.346	0.005	0.005	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.071	-0.061	32.216	0.005	0.005	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.024	0.010	30.826	0.006	0.006	0.000	0.000	0.000	0.000
91	A	97	GLN	0	-0.028	-0.015	25.807	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.006	-0.011	22.386	0.008	0.008	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.042	0.007	17.836	0.005	0.005	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.057	-0.024	22.365	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.076	0.059	18.514	0.012	0.012	0.000	0.000	0.000	0.000
96	A	102	VAL	0	-0.016	-0.016	21.979	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.024	0.008	24.326	0.012	0.012	0.000	0.000	0.000	0.000
98	A	104	ASN	0	0.032	-0.002	25.801	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.048	0.007	29.222	0.006	0.006	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.780	0.881	31.380	0.024	0.024	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.013	0.012	31.640	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.042	-0.003	30.687	0.004	0.004	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.035	0.007	27.734	0.004	0.004	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.033	-0.017	20.073	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.778	-0.865	24.671	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.008	-0.004	20.032	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.015	0.001	23.314	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	LEU	0	0.046	0.019	20.265	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.040	-0.018	24.325	0.008	0.008	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.037	0.014	24.216	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.047	-0.030	26.919	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.004	0.001	29.906	0.003	0.003	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.943	0.978	30.620	0.000	0.000	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.020	0.012	29.172	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	HIS	1	0.852	0.933	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.015	-0.003	26.825	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.017	0.026	24.401	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.010	-0.015	25.967	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.017	-0.006	21.777	0.007	0.007	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.875	-0.962	25.202	0.014	0.014	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.904	-0.946	27.068	0.051	0.051	0.000	0.000	0.000	0.000
122	A	128	ALA	0	-0.001	0.007	24.595	0.004	0.004	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.027	-0.025	26.473	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.021	0.010	22.930	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.035	0.002	26.639	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.027	-0.008	28.818	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.065	-0.031	30.770	0.002	0.002	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.061	-0.044	29.562	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	TRP	0	-0.035	-0.027	22.798	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.963	1.009	23.402	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.021	0.013	17.454	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.046	-0.020	17.516	0.021	0.021	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.015	0.003	12.308	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.023	-0.009	14.322	0.030	0.030	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.014	0.002	9.805	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.021	0.002	13.080	0.002	0.002	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.005	0.009	11.212	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.862	-0.937	14.778	0.144	0.144	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.891	-0.946	17.347	0.087	0.087	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.972	1.006	16.129	-0.240	-0.240	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.002	-0.003	17.602	0.005	0.005	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.004	-0.001	16.427	0.025	0.025	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.021	-0.010	16.720	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.036	0.012	15.363	0.021	0.021	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.045	-0.036	18.508	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.845	-0.930	20.397	0.015	0.015	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.166	-0.076	14.366	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.902	-0.949	20.839	0.062	0.062	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.841	0.949	22.341	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	156	MET	0	0.005	-0.006	19.371	0.011	0.011	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.870	-0.914	21.596	0.064	0.064	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.020	-0.039	20.746	0.009	0.009	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.009	-0.001	21.999	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.930	-0.954	22.225	0.095	0.095	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.079	-0.049	19.582	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.856	-0.934	23.929	0.034	0.034	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.068	-0.035	22.991	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.029	0.023	19.489	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.042	0.029	15.190	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	166	GLN	0	-0.003	-0.030	15.409	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.089	-0.048	17.085	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.035	-0.014	19.776	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.015	0.001	15.528	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.031	0.004	17.122	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.981	0.951	18.162	0.065	0.065	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.834	-0.898	19.222	-0.137	-0.137	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.042	0.002	18.869	0.004	0.004	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.032	0.013	19.105	0.005	0.005	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.035	-0.021	21.121	0.006	0.006	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.035	-0.019	24.271	0.011	0.011	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.033	-0.018	22.873	0.011	0.011	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.991	0.993	22.220	0.115	0.115	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.011	0.029	16.714	0.017	0.017	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.794	0.888	20.784	0.118	0.118	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.065	0.024	19.133	0.004	0.004	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.044	-0.027	22.531	0.009	0.009	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.900	0.958	25.071	0.100	0.100	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.011	-0.008	26.366	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.018	0.020	28.533	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.007	0.006	31.289	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.048	-0.042	34.881	0.001	0.001	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.776	-0.854	30.259	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.032	0.014	29.219	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.016	-0.009	25.629	0.006	0.006	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.017	0.013	28.341	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.000	-0.014	29.162	0.007	0.007	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.088	-0.040	25.359	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.040	0.027	21.535	0.007	0.007	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.007	-0.024	19.352	0.011	0.011	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.010	-0.002	15.308	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.014	0.015	15.309	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.866	0.914	10.660	0.371	0.371	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.023	0.016	9.906	0.092	0.092	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.032	-0.020	4.532	-0.199	-0.176	-0.001	-0.003	-0.020	0.000
195	A	201	PHE	0	-0.014	-0.004	3.962	0.199	0.367	0.000	-0.074	-0.094	0.000
196	A	202	GLY	0	0.012	-0.004	2.297	-6.262	-4.576	3.513	-2.953	-2.246	-0.030
197	A	203	THR	0	-0.021	-0.013	3.425	1.653	1.756	0.050	0.330	-0.484	-0.002
198	A	204	THR	0	0.063	0.036	4.907	-0.493	-0.496	-0.001	-0.005	0.009	0.000
199	A	205	PRO	0	0.036	0.002	8.695	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.975	-0.977	11.457	0.498	0.498	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.841	-0.926	8.332	1.235	1.235	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.021	-0.002	7.733	-0.127	-0.127	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.012	-0.004	10.741	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.924	0.961	13.734	-0.363	-0.363	0.000	0.000	0.000	0.000
205	A	211	ASN	0	-0.030	-0.006	9.582	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.862	0.923	13.733	-0.194	-0.194	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.006	0.004	13.434	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.036	0.005	16.525	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)